! wb97m-v ma-def2-qzvp SP TIGHTSCF SMD(benzene) %pal nprocs 10 end %maxcore 3500 *xyz 0 1 C -1.60069703694081 0.62237819074485 0.09442034862619 C -3.01299960271259 0.80340638588591 0.04112960163962 C -3.62668353072186 -0.14523481984860 0.93317833418244 C -2.56710735928139 -0.90840288127727 1.53325651064794 C -1.32633456501582 -0.43482967534296 1.01187702955148 H -0.87114287538833 1.16183400153009 -0.49451682513480 H -3.54592673506636 1.50548885963892 -0.58694595161894 H -2.69147707836575 -1.74051331065567 2.21197162932472 H -0.34973665303954 -0.84157472712598 1.23972565824945 C -1.50466767816144 -2.18711737379118 -1.90258114591077 C -2.18841013849616 -3.06042490184182 -1.00672468389175 C -2.47090494226346 -1.35013754990014 -2.53294070086176 H -0.43390685222502 -2.13767821777222 -2.05004450792861 C -3.58110183830922 -2.75782660019062 -1.06890898365045 H -1.73064994690167 -3.79190434962889 -0.35405630109545 C -3.76926286773649 -1.69715374251762 -2.02503511132961 H -2.26702743061697 -0.55690344143107 -3.23886032603458 H -4.35313404764582 -3.21398530407499 -0.46456139467915 Fe -2.55477867852625 -1.10563502325314 -0.49775545543860 P -5.43728872900383 -0.30352449234871 1.08421556194770 P -5.34699364408268 -0.84520007026981 -2.37902249362598 C -5.69742626807948 -1.99985973845548 1.75512548021499 C -5.21500975108584 -2.38913974985870 3.00892614554930 C -6.43311292784104 -2.91335619528974 0.99600084569159 C -5.43219987310760 -3.68144930712934 3.47369539321328 H -4.68919878680836 -1.66989296566707 3.63182349799273 C -6.65484878399052 -4.20584386539253 1.46365608523826 H -6.83243627687470 -2.60091412199718 0.03137943652467 C -6.14755831484619 -4.59337427337103 2.69986253480864 H -5.05140344406973 -3.97540342243198 4.44775439958490 H -7.23017786384427 -4.90554447501314 0.86408632670967 H -6.32065627189741 -5.60053351581661 3.06847063948740 C -5.78815768330086 0.72137325456210 2.56998503876384 C -6.91921193927779 0.44240930583602 3.34519237627331 C -5.01126673223819 1.84030890475510 2.87710059156356 C -7.25577759066425 1.26022786928340 4.41537119116578 H -7.53486260617820 -0.42418394969274 3.11468356523107 C -5.35920318010236 2.66350476095780 3.94398791043832 H -4.12815686869523 2.06743101926650 2.28610504503810 C -6.47947627497623 2.37640708690236 4.71492835474275 H -8.13558748861403 1.03509941464560 5.01129719970669 H -4.75120539233494 3.53465976657350 4.17043154855551 H -6.75694758119617 3.02746713641939 5.53809666262379 C -6.28082972372637 -2.10742775445918 -3.35217255273033 C -7.34155741887089 -1.66957319280918 -4.15576102559987 C -6.03419341810003 -3.47908967116611 -3.25404461156872 C -8.13158724332747 -2.57986832532370 -4.84530829300991 H -7.53409774189361 -0.60545536355575 -4.25997834646942 C -6.83428976970520 -4.39084425054724 -3.93974375172302 H -5.20367018234315 -3.84315962879669 -2.65803004561694 C -7.88504661291603 -3.94692909926619 -4.73408782373076 H -8.94219346882940 -2.22069580499251 -5.47305012235015 H -6.62499418666525 -5.45376736173526 -3.85718298718544 H -8.50504366467015 -4.65936827270391 -5.27044348944214 C -4.81970934826063 0.33444317866633 -3.68729399384645 C -4.45143059287010 -0.09453017553430 -4.96715014244034 C -4.78496886975147 1.69617029291637 -3.38458060962866 C -4.04852067528796 0.82964916053173 -5.92348312000362 H -4.48521548924964 -1.15291529131633 -5.21344178418614 C -4.38238587747344 2.62100151834122 -4.34389437777981 H -5.10400699972850 2.03704511081768 -2.40313542166135 C -4.01283659276967 2.18847574293749 -5.61262702051597 H -3.76553158466729 0.49048037488896 -6.91601315234293 H -4.37942919838912 3.67924486136139 -4.10110788813344 H -3.70634098769301 2.90935294847165 -6.36536498243368 Ni -6.50080040068468 0.05675449769578 -0.76738004427144 C -8.14736078927523 1.05949379387694 -0.22629934529119 C -7.90325709479311 2.44052305719402 0.03990587736532 C -7.96236394202342 1.77383357295005 -2.57072234470290 H -8.03416597354321 1.54832580809000 -3.63681437477365 H -8.68996288052888 0.48104239660027 0.51941767025498 C -7.63309644029956 3.34891523995321 -0.94097530487419 H -7.42974634727101 4.38722254186531 -0.69343291173722 O -7.92606953439348 2.84421453273771 1.39758872397310 S -9.14577633417290 3.80766000247722 1.93108526175756 O -9.56612666676141 4.75958105568175 0.91429485841656 O -8.76986046299738 4.18489273534167 3.28177559833262 C -10.56062294737463 2.54607605320910 2.08664330472446 F -10.16678087689484 1.48874061200004 2.80155957603261 F -10.95115476655698 2.14054020089125 0.87681003897674 F -11.58215773751548 3.14170940253088 2.70607211187447 C -8.18864603647519 0.72372153576926 -1.63355826986188 H -8.70485194071886 -0.17332903727283 -1.97776413927098 N -7.66570895000567 3.01708576606659 -2.26767901661308 *